#------------------------------------------------------------------------------
#$Date: 2008-01-14 00:15:36 +0200 (Mon, 14 Jan 2008) $
#$Revision: 14 $
#$URL: file:///home/coder/svn-repositories/cod/cif/9/9002244.cif $
#------------------------------------------------------------------------------
#
# This file is available in the Crystallography Open Database (COD),
# http://www.crystallography.net/
#
# All data on this site have been placed in the public domain by the
# contributors.
#
data_9002244
_chemical_name 'Clinotobermorite'
loop_
_publ_author_name
'Merlino S'
'Bonaccorsi E'
'Armbruster T'
_journal_name_full "American Mineralogist"
_journal_volume 84
_journal_year 1999
_journal_page_first 1613
_journal_page_last 1621
_publ_section_title
;
 Tobermorites: Their real structure and order-disorder (OD) character
;
_chemical_formula_sum 'Si6 O21 Ca5 H8'
_cell_length_a 11.274
_cell_length_b 7.344
_cell_length_c 11.468
_cell_angle_alpha 99.18
_cell_angle_beta 97.19
_cell_angle_gamma 90.03
_cell_volume 929.772
_symmetry_space_group_name_H-M 'C 1'
loop_
_symmetry_equiv_pos_as_xyz
  'x,y,z'
  '1/2+x,1/2+y,z'
loop_
_atom_site_label
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_Uiso_or_equiv
Si1   0.89310   0.20460   0.18390   0.00140
Si1A  -0.89410  -0.20960  -0.18410   0.00140
Si2   0.99630  -0.03620   0.35530   0.00560
Si2A  -0.99500   0.03830  -0.36080   0.00560
Si3   0.89490  -0.37260   0.18690   0.00180
Si3A  -0.89460   0.36880  -0.18590   0.00180
O1   0.91300   0.12400   0.31000   0.01300
O1A  -0.91600  -0.12800  -0.30900   0.01300
O11   0.91900  -0.22900   0.31600   0.01000
O11A  -0.91200   0.22700  -0.30900   0.01000
O2   0.77100  -0.34300   0.11500   0.00400
O2A  -0.76700   0.34800  -0.10800   0.00400
O21   0.76500   0.14900   0.10600   0.00800
O21A  -0.76700  -0.15100  -0.11100   0.00800
O3   0.00500  -0.35500   0.11100   0.00500
O3A   0.00300   0.35700  -0.10600   0.00500
O31   0.00200   0.15500   0.09900   0.00400
O31A   0.00500  -0.16100  -0.10500   0.00400
O4   0.89100   0.43100   0.23700   0.00900
O4A  -0.89500  -0.43200  -0.23800   0.00900
O5   0.00900  -0.00200   0.49700   0.01400
O6   0.12700  -0.04100   0.31100   0.01400
O6A  -0.12400   0.05300  -0.31900   0.01400
Wat6  -0.33500  -0.05100  -0.68300   0.09200
Wat6A   0.34200   0.04300   0.69900   0.09200
Ca1   0.36400   0.10720   0.92280   0.00230
Ca1A  -0.36340  -0.10420  -0.91340   0.00230
Ca3   0.86790   0.09980   0.89810   0.00240
Ca3A  -0.87110  -0.10010  -0.90690   0.00240
Ca2   0.31130  -0.01770   0.42890   0.02500
Wat5   0.51400   0.00900   0.51100   0.02300
Wat7   0.26000  -0.23800   0.53700   0.05400